MMsINC Database Search


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MMsINC code: MMs01858401

Type: Neutral
Formula: C₂₂H₂₄N₄O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1nc2nc3c(nc2n1CCCOC)cccc3

InChI:

InChI=1/C22H24N4O4/c1-27-11-7-10-26-21(14-12-17(28-2)19(30-4)18(13-14)29-3)25-20-22(26)24-16-9-6-5-8-15(16)23-20/h5-6,8-9,12-13H,7,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.432 kcal/mol

Physical Properties
Molecular Weight: 408.458 g/mol	logS: -6.65312	SlogP: 3.9752	Reactive groups: 0

Topological Properties
Globularity: 0.0367609	Sterimol/B1: 2.1634	Sterimol/B2: 2.90095	Sterimol/B3: 3.42538
Sterimol/B4: 12.8757	Sterimol/L: 18.0924

Surface and Volume Properties
Accessible surface: 673.903	Positive charged surface: 523.267	Negative charged surface: 150.636	Volume: 389.125
Hydrophobic surface: 579.628	Hydrophilic surface: 94.275

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.